pyrimorph_CONF6_octanol

Title:	pyrimorph_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398681
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H25ClN2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
pyrimorph_CONF6_octanol
Cl	-3.375627	-3.301947	-0.206527
O	-4.680490	1.073815	2.614064
O	-2.444592	1.479066	-1.558250
N	-2.884262	1.913929	0.618506
N	-1.594042	-3.040776	-2.083885
C	5.944007	0.481676	0.334866
C	4.433748	0.515390	0.134343
C	6.256640	0.004616	1.758762
C	6.588169	1.852750	0.137060
C	6.561241	-0.493653	-0.675345
C	-2.495380	1.940108	2.016772
C	-4.318120	2.039422	0.424399
C	3.684339	-0.652027	0.302587
C	3.739865	1.666936	-0.230324
C	-3.292826	0.905186	2.792971
C	-5.038874	0.990212	1.251014
C	1.624363	0.491273	-0.239261
C	0.160252	0.475559	-0.422151
C	2.314172	-0.669896	0.116236
C	2.364603	1.656952	-0.415611
C	-2.058966	1.618724	-0.403215
C	-0.605481	1.518443	-0.078272
C	-0.436446	-0.754128	-0.991798
C	-1.496121	-1.389510	-0.359176
C	0.049497	-1.310838	-2.172983
C	-2.029780	-2.513060	-0.968217
C	-0.561674	-2.443604	-2.674492
H	5.871390	-0.997394	1.953373
H	5.828973	0.676206	2.505873
H	7.336494	-0.026021	1.919973
H	6.438368	2.238915	-0.872993
H	7.665140	1.778298	0.297499
H	6.207360	2.594400	0.841998
H	6.180472	-1.508678	-0.552130
H	7.645797	-0.534762	-0.551940
H	6.356395	-0.184291	-1.702229
H	-1.434024	1.726942	2.130053
H	-2.679039	2.939442	2.423286
H	-4.633403	3.041321	0.732718
H	-4.567031	1.921425	-0.627393
H	4.175179	-1.575730	0.583885
H	4.265990	2.598226	-0.390049
H	-3.085215	1.005965	3.859609
H	-2.981638	-0.102948	2.483316
H	-4.816656	-0.009769	0.852243
H	-6.117324	1.143041	1.187221
H	1.776960	-1.598903	0.263494
H	1.870148	2.569600	-0.725227
H	-0.149664	2.380281	0.398270
H	-1.890285	-1.024957	0.579793
H	0.879469	-0.864053	-2.703187
H	-0.211988	-2.893048	-3.595903

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C26	1.736035
O2	C15	1.409275
O2	C16	1.411855
O3	C21	1.225691
N4	C11	1.451572
N4	C21	1.346170
N4	C12	1.452369
N5	C27	1.330870
N5	C26	1.308842
C6	C7	1.523886
C6	C9	1.527716
C6	C8	1.533886
C6	C10	1.533874
C7	C14	1.393023
C7	C13	1.397420
C8	H28	1.091016
C8	H30	1.092251
C8	H29	1.091837
C9	H33	1.091787
C9	H32	1.091398
C9	H31	1.091683
C10	H36	1.091860
C10	H35	1.092328
C10	H34	1.091074
C11	H38	1.094373
C11	H37	1.088462
C11	C15	1.519694
C12	H40	1.087266
C12	H39	1.094653
C12	C16	1.517768
C13	H41	1.083180
C13	C19	1.382897
C14	H42	1.081490
C14	C20	1.387724
C15	H43	1.091318
C15	H44	1.099572
C16	H45	1.099255
C16	H46	1.091091
C17	C18	1.475573
C17	C20	1.392071
C17	C19	1.396613
C18	C23	1.480769
C18	C22	1.338733
C19	H47	1.083206
C20	H48	1.083178
C21	C22	1.492737
C22	H49	1.085185
C23	C25	1.393293
C23	C24	1.388104
C24	C26	1.384950
C24	H50	1.081632
C25	H51	1.081474
C25	C27	1.381376
C27	H52	1.083180

Solvation input


CPCM Dielectric	-0.03802054Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1573.67631611	Eh
Nuclear Repulsion	2574.58737107	Eh
Electronic Energy	-4148.26368718	Eh
One Electron Energy	-7265.57937688	Eh
Two Electron Energy	3117.31568971	Eh
Potential Energy	-3141.68751351	Eh
Kinetic Energy	1568.01119740	Eh
Virial Ratio	2.00361293
Dispersion correction	-0.027963038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.82156	-39.54770	2.27386
y	19.11975	-17.62752	1.49224
z	11.10381	-9.36484	1.73897
μ [Debye]			8.20542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.67631611	Eh
Final Single Point Energy	-1573.70427915
CPCM Dielectric	-0.03802054	Eh
Nuclear Repulsion	2574.58737107	Eh
Dispersion correction	-0.027963038	Eh

Report data

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